fig1
From: A low-concentration sulfone electrolyte enables high-voltage chemistry of lithium-ion batteries
Figure 1. (A) Frontier molecular orbital energies of LiDFOB, LiBF4, SL and FB, together with their molecular orbital diagrams. (B) DOS obtained from AIMD simulations of LiDFOB-LiBF4/SL-FB. (C) Electrostatic potential diagrams of SL and FB. (D) AIMD simulation snapshots of LiDFOB-LiBF4/SL-FB (brown: C atom, white: H atom, red: O atom, green: Li atom, yellow: S atom, silver: F atom and dark green: B atom). (E) Radial distribution functions of Li-ODFOB, Li-FBF4, Li-OSL and Li-FFB pairs calculated from AIMD simulation trajectories in LiDFOB-LiBF4/SL-FB electrolyte. (F) Schematic diagram of reactions at LiDFOB-LiBF4/SL-FB electrolyte/graphite interphase.
